naa a22 4500 510734324 CHVBK 20180411083004.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s12039-013-0448-0 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0448-0 Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative [Elektronische Daten] [LI XIAO-HONG, CUI HONG-LING, LI LI-BEN, ZHANG XIAN-ZHOU] Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The detonation and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and condensed HOFs. In addition, the results show that there exists an essentially linear relationship between the WBIs of N-NO2 bonds and the charges -QNO2 on the nitro groups. The crystal structure obtained by molecular mechanics belongs to P21/C space group, with lattice parameters Z = 4, a = 12.3421 Å, b = 24.6849 Å, c = 20.4912 Å, ρ = 1.896 g cm − 3. The designed compound has high thermal stability and good detonation properties and is a promising high energy density compound. Graphical Abstract The IR spectrum, heat of formation and thermodynamic properties of a new polynitro cage compound were calculated by theoretical method. The results show that the obtained crystal structure belongs to P21/C space group. There exists a good linear relationship between the WBIs of N-NO2 bonds and the charges -QNO2. Indian Academy of Sciences, 2013 Density functional theory nationallicence heat of formation nationallicence detonation properties nationallicence bond dissociation energy nationallicence thermodynamic properties nationallicence XIAO-HONG LI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut HONG-LING CUI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut LI-BEN LI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut XIAN-ZHOU ZHANG College of Physics and Information Engineering, Henan Normal University, 453007, Xinxiang, China aut Journal of Chemical Sciences Springer India 125/4(2013-07-01), 919-925 0974-3626 125:4<919 2013 125 12039 https://doi.org/10.1007/s12039-013-0448-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0448-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- XIAO-HONG LI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut NATIONALLICENCE 700 1- HONG-LING CUI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut NATIONALLICENCE 700 1- LI-BEN LI College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, China aut NATIONALLICENCE 700 1- XIAN-ZHOU ZHANG College of Physics and Information Engineering, Henan Normal University, 453007, Xinxiang, China aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/4(2013-07-01), 919-925 0974-3626 125:4<919 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer